N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide

C20H26ClFN2O3S — CID 67170650

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H26ClFN2O3S/c1-14(2)12-24(28(26,27)16-8-9-18(22)17(21)11-16)13-20(25)19(23)10-15-6-4-3-5-7-15/h3-9,11,14,19-20,25H,10,12-13,23H2,1-2H3/t19-,20+/m0/s1
InChIKeyAGDJXNGLNUJIAH-VQTJNVASSA-N
MW428.96 g/mol
LogP3.06
Rot. Bonds9

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 67170650) has the molecular formula C20H26ClFN2O3S and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID67170650
Molecular FormulaC20H26ClFN2O3S
Molecular Weight428.96 g/mol
Exact Mass428.13
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H26ClFN2O3S/c1-14(2)12-24(28(26,27)16-8-9-18(22)17(21)11-16)13-20(25)19(23)10-15-6-4-3-5-7-15/h3-9,11,14,19-20,25H,10,12-13,23H2,1-2H3/t19-,20+/m0/s1
InChIKeyAGDJXNGLNUJIAH-VQTJNVASSA-N
XLogP3.06
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 67170650) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is AGDJXNGLNUJIAH-VQTJNVASSA-N. The full InChI is InChI=1S/C20H26ClFN2O3S/c1-14(2)12-24(28(26,27)16-8-9-18(22)17(21)11-16)13-20(25)19(23)10-15-6-4-3-5-7-15/h3-9,11,14,19-20,25H,10,12-13,23H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 428.96 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 67170650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).